9KP
Summary
| Name: | (E)-N~6~-[(2E)-1-carboxy-3-(2-carboxyphenyl)prop-2-en-1-ylidene]-L-lysine |
| Formula: | C17 H20 N2 O6 |
| Formal charge: | 0 |
| Formula weight: | 348.351 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (E)-N~6~-[(2E)-1-carboxy-3-(2-carboxyphenyl)prop-2-en-1-ylidene]-L-lysine |
| OpenEye OEToolkits | 2.0.6 | 2-[(~{E},3~{E})-3-[(5~{S})-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]imino-4-oxidanyl-4-oxidanylidene-but-1-enyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(/C(=O)O)(=N\CCCCC(N)C(=O)O)\C=C\c1c(C(O)=O)cccc1 |
| InChI | InChI | 1.03 | InChI=1S/C17H20N2O6/c18-13(16(22)23)7-3-4-10-19-14(17(24)25)9-8-11-5-1-2-6-12(11)15(20)21/h1-2,5-6,8-9,13H,3-4,7,10,18H2,(H,20,21)(H,22,23)(H,24,25)/b9-8+,19-14+/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | SPDZYZMDISKQIF-OQQJUMBRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCCCN=C(\C=C\c1ccccc1C(O)=O)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CCCCN=C(C=Cc1ccccc1C(O)=O)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)/C=C/C(=N\CCCC[C@@H](C(=O)O)N)/C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)C=CC(=NCCCCC(C(=O)O)N)C(=O)O)C(=O)O |
